Information card for entry 4317555

Structure parameters

• Formula: C44 H44 Cl8 O12 Zn2
• Calculated formula: C44 H44 Cl8 O12 Zn2
• SMILES: [Zn]12(OC(=O)c3c(Cl)cccc3Cl)[O]=C(O[Zn]([O]=C(O1)c1c(Cl)cccc1Cl)(OC(=[O]2)c1c(Cl)cccc1Cl)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1)c1c(Cl)cccc1Cl.O1CCCC1
• Title of publication: Solid-State Structures of Zinc(II) Benzoate Complexes. Catalyst Precursors for the Coupling of Carbon Dioxide and Epoxides
• Authors of publication: Donald J. Darensbourg; Jacob R. Wildeson; Jason C. Yarbrough
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 973 - 980
• a: 10.8158 ± 0.0012 Å
• b: 12.6457 ± 0.0014 Å
• c: 36.794 ± 0.004 Å
• α: 88.179 ± 0.002°
• β: 83.573 ± 0.002°
• γ: 79.803 ± 0.002°
• Cell volume: 4921.5 ± 0.9 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1481
• Residual factor for significantly intense reflections: 0.0946
• Weighted residual factors for significantly intense reflections: 0.2382
• Weighted residual factors for all reflections included in the refinement: 0.2802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No